4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenol

Systemtic Name: 4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenol Openeye Name: 4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenol CAS Name: 4-[[3-butyl-5-[(4-nitrophenyl)methylthio]-1,2,4-triazol-4-yl]methyl]phenol IUPAC Name: 4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenol Traditional Name: 4-[[3-butyl-5-[(4-nitrobenzyl)thio]-1,2,4-triazol-4-yl]methyl]phenol Formula: C20H22N4O3S MolecularWeight: 398.47868

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)O)SCC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)O)SCC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H22N4O3S/c1-2-3-4-19-21-22-20(23(19)13-15-7-11-18(25)12-8-15)28-14-16-5-9-17(10-6-16)24(26)27/h5-12,25H,2-4,13-14H2,1H3